N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C90H108F4N24O11 — CID 170082867

About N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170082867) has the molecular formula C90H108F4N24O11 and a molecular weight of 1778.00 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170082867
• Molecular Formula: C90H108F4N24O11
• Molecular Weight: 1778.00 g/mol
• Exact Mass: 1776.86
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCN1c2c(C#CCOC3CCN(C(C4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)C4O[C@@H]5C[C@H]4N(c4ccn6ncc(C(=O)Nc7cn(C8CCC(CN9CCN(C%10CCN(c%11cccc%12c%11n(C)c(=O)n%12C%11CCC(=O)NC%11=O)CC%10)CC9)CC8)nc7C(F)F)c6n4)C5)CC3)cccc2N(C2CCC(O)NC2=O)C1O
• InChI: InChI=1S/C90H108F4N24O11/c1-3-110-77-52(7-4-10-66(77)118(90(110)126)69-21-23-74(120)102-88(69)124)8-6-40-127-58-26-32-109(33-27-58)78(53-14-18-56(19-15-53)116-49-64(76(104-116)82(93)94)98-85(121)61-43-95-113-34-28-71(99-83(61)113)111-46-59-41-57(111)50-128-59)80-70-42-60(129-80)47-112(70)72-29-35-114-84(100-72)62(44-96-114)86(122)97-63-48-115(103-75(63)81(91)92)55-16-12-51(13-17-55)45-106-36-38-107(39-37-106)54-24-30-108(31-25-54)65-9-5-11-67-79(65)105(2)89(125)117(67)68-20-22-73(119)101-87(68)123/h4-5,7,9-11,28-29,34-35,43-44,48-49,51,53-60,68-70,74,78,80-82,90,120,126H,3,12-27,30-33,36-42,45-47,50H2,1-2H3,(H,97,122)(H,98,121)(H,102,124)(H,101,119,123)/t51?,53?,55?,56?,57-,59-,60-,68?,69?,70-,74?,78?,80?,90?/m1/s1
• InChIKey: ULHRVXKSTZUFLJ-CACZRQTPSA-N
• XLogP: 7.37
• TPSA: 350.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.00
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170082867) is N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN1c2c(C#CCOC3CCN(C(C4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)C4O[C@@H]5C[C@H]4N(c4ccn6ncc(C(=O)Nc7cn(C8CCC(CN9CCN(C%10CCN(c%11cccc%12c%11n(C)c(=O)n%12C%11CCC(=O)NC%11=O)CC%10)CC9)CC8)nc7C(F)F)c6n4)C5)CC3)cccc2N(C2CCC(O)NC2=O)C1O.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ULHRVXKSTZUFLJ-CACZRQTPSA-N. The full InChI is InChI=1S/C90H108F4N24O11/c1-3-110-77-52(7-4-10-66(77)118(90(110)126)69-21-23-74(120)102-88(69)124)8-6-40-127-58-26-32-109(33-27-58)78(53-14-18-56(19-15-53)116-49-64(76(104-116)82(93)94)98-85(121)61-43-95-113-34-28-71(99-83(61)113)111-46-59-41-57(111)50-128-59)80-70-42-60(129-80)47-112(70)72-29-35-114-84(100-72)62(44-96-114)86(122)97-63-48-115(103-75(63)81(91)92)55-16-12-51(13-17-55)45-106-36-38-107(39-37-106)54-24-30-108(31-25-54)65-9-5-11-67-79(65)105(2)89(125)117(67)68-20-22-73(119)101-87(68)123/h4-5,7,9-11,28-29,34-35,43-44,48-49,51,53-60,68-70,74,78,80-82,90,120,126H,3,12-27,30-33,36-42,45-47,50H2,1-2H3,(H,97,122)(H,98,121)(H,102,124)(H,101,119,123)/t51?,53?,55?,56?,57-,59-,60-,68?,69?,70-,74?,78?,80?,90?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1778.00 g/mol, XLogP of 7.37, 22 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-[4-[3-[3-ethyl-2-hydroxy-1-(6-hydroxy-2-oxopiperidin-3-yl)-2H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170082867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).